#------------------------------------------------------------------------------
#$Date: 2023-07-05 12:37:39 +0300 (Wed, 05 Jul 2023) $
#$Revision: 284886 $
#$URL: svn://www.crystallography.net/cod/cif/1/56/92/1569235.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1569235
loop_
_publ_author_name
'Zars, Ethan'
'Gravogl, Lisa'
'Gau, Michael R.'
'Carroll, Patrick J.'
'Meyer, Karsten'
'Mindiola, Daniel J.'
_publ_section_title
;
 Isostructural bridging diferrous chalcogenide cores
 [FeII(μ-E)FeII] (E = O, S, Se, Te) with
 decreasing antiferromagnetic coupling down the chalcogenide series.
;
_journal_issue                   24
_journal_name_full               'Chemical science'
_journal_page_first              6770
_journal_page_last               6779
_journal_paper_doi               10.1039/d3sc01094e
_journal_volume                  14
_journal_year                    2023
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C62 H92 Fe2 K2 N6 O Te, C7 H8'
_chemical_formula_sum            'C69 H100 Fe2 K2 N6 O Te'
_chemical_formula_weight         1347.04
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-02-08
_audit_creation_method
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_audit_update_record
;
2023-02-16 deposited with the CCDC.	2023-05-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.292(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.5924(2)
_cell_length_b                   20.9429(3)
_cell_length_c                   15.9207(3)
_cell_measurement_reflns_used    65762
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.2870
_cell_measurement_theta_min      2.6080
_cell_volume                     3422.47(11)
_computing_cell_refinement       'CrysAlisPro 1.171.41.89a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.89a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.89a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'HPC area detector'
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            'Dectris Pilatus3 R 200K'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -73.00  86.00   0.50    3.00    --    6.51   0.00  90.00  318
  2  ω    -25.00  30.00   0.50    3.00    --    6.51 -77.00-180.00  110
  3  ω     -8.00  85.00   0.50    3.00    --    6.51  37.00   0.00  186
  4  ω    -25.00  30.00   0.50    3.00    --    6.51 -77.00-120.00  110
  5  ω    -85.00   8.00   0.50    3.00    --   -6.82 -37.00  90.00  186
  6  ω    -25.00  17.00   0.50    3.00    --   -6.82 -77.00-180.00   84
  7  ω    -59.00   9.00   0.50    3.00    --   -6.82 -57.00   0.00  136
  8  ω    -30.00  25.00   0.50    3.00    --   -6.82  77.00  60.00  110
  9  ω    -30.00  25.00   0.50    3.00    --   -6.82  77.00 -60.00  110
 10  ω    -25.00  30.00   0.50    3.00    --    6.51 -77.00  60.00  110
 11  ω    -25.00  30.00   0.50    3.00    --    6.51 -77.00   0.00  110
 12  ω    -25.00  30.00   0.50    3.00    --    6.51 -77.00 -60.00  110
 13  ω    -25.00  17.00   0.50    3.00    --   -6.82 -77.00 150.00   84
;
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-S'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            104460
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.281
_diffrn_reflns_theta_min         2.210
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.008
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86778
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE3 ABSPACK'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_description       block
_exptl_crystal_F_000             1412
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.735
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details
;
 Flack x determined using 7464 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.019(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     757
_refine_ls_number_reflns         16952
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0253
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0312P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0567
_refine_ls_wR_factor_ref         0.0574
_reflns_Friedel_coverage         0.947
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                16148
_reflns_number_total             16952
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc01094e2.cif
_cod_data_source_block           9697_2-Te
_cod_depositor_comments
'Adding full bibliography for 1569232--1569239.cif.'
_cod_database_code               1569235
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.924
_shelx_estimated_absorpt_t_min   0.855
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Te1 Te 0.95427(2) 0.45649(2) 0.23799(2) 0.01468(4) Uani 1 1 d . . . . .
Fe1 Fe 0.92442(3) 0.55710(2) 0.32712(2) 0.01254(8) Uani 1 1 d . . . . .
Fe2 Fe 0.73584(3) 0.39378(2) 0.18170(2) 0.01372(8) Uani 1 1 d . . . . .
K1 K 0.87406(6) 0.39371(3) 0.43535(4) 0.02095(13) Uani 1 1 d . . . . .
K2 K 0.73361(6) 0.56440(3) 0.08373(4) 0.01949(12) Uani 1 1 d . . . . .
O1 O 0.9772(3) 0.32200(12) 0.58517(17) 0.0389(6) Uani 1 1 d . . . . .
N1 N 0.9494(2) 0.53291(11) 0.45757(15) 0.0153(5) Uani 1 1 d . . . . .
N2 N 0.7603(2) 0.59453(11) 0.35544(14) 0.0139(4) Uani 1 1 d . . . . .
N3 N 0.8769(2) 0.63390(11) 0.24086(15) 0.0140(4) Uani 1 1 d . . . . .
N4 N 0.7088(2) 0.32817(11) 0.27259(15) 0.0152(5) Uani 1 1 d . . . . .
N5 N 0.5578(2) 0.41898(11) 0.20108(15) 0.0147(5) Uani 1 1 d . . . . .
N6 N 0.6399(2) 0.42991(11) 0.06258(15) 0.0156(5) Uani 1 1 d . . . . .
C1 C 1.0458(2) 0.51308(13) 0.52678(17) 0.0148(5) Uani 1 1 d . . . . .
C2 C 0.9972(3) 0.50993(13) 0.60044(18) 0.0161(5) Uani 1 1 d . . . . .
H2 H 1.044824 0.496887 0.656472 0.019 Uiso 1 1 calc R U . . .
C3 C 0.8651(2) 0.52940(13) 0.57788(17) 0.0145(5) Uani 1 1 d . . . . .
C4 C 0.8376(2) 0.54251(13) 0.48829(17) 0.0146(5) Uani 1 1 d . . . . .
C5 C 0.7274(2) 0.57137(13) 0.42635(17) 0.0150(5) Uani 1 1 d . . . . .
C6 C 0.5980(2) 0.57960(14) 0.43259(18) 0.0171(5) Uani 1 1 d . . . . .
H6 H 0.569703 0.562072 0.479885 0.021 Uiso 1 1 calc R U . . .
C7 C 0.5131(3) 0.61371(15) 0.36841(19) 0.0187(6) Uani 1 1 d . . . . .
H7 H 0.424763 0.618032 0.370840 0.022 Uiso 1 1 calc R U . . .
C8 C 0.5533(3) 0.64176(14) 0.30063(19) 0.0187(6) Uani 1 1 d . . . . .
H8 H 0.495042 0.667019 0.258727 0.022 Uiso 1 1 calc R U . . .
C9 C 0.6826(2) 0.63194(13) 0.29530(17) 0.0143(5) Uani 1 1 d . . . . .
C10 C 0.7509(2) 0.65854(13) 0.23346(17) 0.0141(5) Uani 1 1 d . . . . .
C11 C 0.7250(3) 0.70738(13) 0.17046(18) 0.0148(5) Uani 1 1 d . . . . .
C12 C 0.8378(3) 0.71062(13) 0.13819(18) 0.0167(5) Uani 1 1 d . . . . .
H12 H 0.849883 0.738385 0.093639 0.020 Uiso 1 1 calc R U . . .
C13 C 0.9279(2) 0.66653(13) 0.18236(18) 0.0152(5) Uani 1 1 d . . . . .
C14 C 1.1832(3) 0.49727(15) 0.52059(19) 0.0189(6) Uani 1 1 d . . . . .
C15 C 1.1887(3) 0.43086(17) 0.4805(2) 0.0300(7) Uani 1 1 d . . . . .
H15A H 1.158830 0.398639 0.515837 0.045 Uiso 1 1 calc R U . . .
H15B H 1.278494 0.421393 0.478431 0.045 Uiso 1 1 calc R U . . .
H15C H 1.132254 0.430212 0.421552 0.045 Uiso 1 1 calc R U . . .
C16 C 1.2754(3) 0.49626(17) 0.6124(2) 0.0262(7) Uani 1 1 d . . . . .
H16A H 1.272908 0.537854 0.640187 0.039 Uiso 1 1 calc R U . . .
H16B H 1.364467 0.487311 0.608332 0.039 Uiso 1 1 calc R U . . .
H16C H 1.247232 0.462958 0.647083 0.039 Uiso 1 1 calc R U . . .
C17 C 1.2333(3) 0.5472(2) 0.4669(2) 0.0362(9) Uani 1 1 d . . . . .
H17A H 1.228900 0.589599 0.492129 0.054 Uiso 1 1 calc R U . . .
H17B H 1.179390 0.546597 0.407282 0.054 Uiso 1 1 calc R U . . .
H17C H 1.323814 0.537507 0.466930 0.054 Uiso 1 1 calc R U . . .
C18 C 0.7852(3) 0.54141(13) 0.64439(17) 0.0167(5) Uani 1 1 d . . . . .
C19 C 0.6685(3) 0.49585(15) 0.6335(2) 0.0216(6) Uani 1 1 d . . . . .
H19A H 0.614390 0.498701 0.574016 0.032 Uiso 1 1 calc R U . . .
H19B H 0.616579 0.507804 0.674169 0.032 Uiso 1 1 calc R U . . .
H19C H 0.700085 0.451978 0.645310 0.032 Uiso 1 1 calc R U . . .
C20 C 0.7404(3) 0.61154(15) 0.64064(19) 0.0206(6) Uani 1 1 d . . . . .
H20A H 0.684459 0.620756 0.583074 0.031 Uiso 1 1 calc R U . . .
H20B H 0.816743 0.639634 0.651847 0.031 Uiso 1 1 calc R U . . .
H20C H 0.691570 0.618867 0.684625 0.031 Uiso 1 1 calc R U . . .
C21 C 0.8700(3) 0.52987(15) 0.73703(18) 0.0214(6) Uani 1 1 d . . . . .
H21A H 0.817714 0.537210 0.779029 0.032 Uiso 1 1 calc R U . . .
H21B H 0.944198 0.559320 0.748734 0.032 Uiso 1 1 calc R U . . .
H21C H 0.901913 0.485771 0.742081 0.032 Uiso 1 1 calc R U . . .
C22 C 0.6124(3) 0.75538(14) 0.14618(19) 0.0193(6) Uani 1 1 d . . . . .
C23 C 0.4850(3) 0.72250(16) 0.0985(2) 0.0255(7) Uani 1 1 d . . . . .
H23A H 0.492819 0.707721 0.041564 0.038 Uiso 1 1 calc R U . . .
H23B H 0.412717 0.752919 0.090874 0.038 Uiso 1 1 calc R U . . .
H23C H 0.468174 0.685929 0.132541 0.038 Uiso 1 1 calc R U . . .
C24 C 0.6416(3) 0.80612(15) 0.0841(2) 0.0267(7) Uani 1 1 d . . . . .
H24A H 0.721639 0.828981 0.112181 0.040 Uiso 1 1 calc R U . . .
H24B H 0.568982 0.836406 0.069174 0.040 Uiso 1 1 calc R U . . .
H24C H 0.652892 0.785405 0.031221 0.040 Uiso 1 1 calc R U . . .
C25 C 0.5974(3) 0.79058(15) 0.2284(2) 0.0237(6) Uani 1 1 d . . . . .
H25A H 0.574947 0.759769 0.268711 0.036 Uiso 1 1 calc R U . . .
H25B H 0.528189 0.822595 0.212398 0.036 Uiso 1 1 calc R U . . .
H25C H 0.679668 0.811702 0.256268 0.036 Uiso 1 1 calc R U . . .
C26 C 1.0639(3) 0.65528(13) 0.16980(18) 0.0172(5) Uani 1 1 d . . . . .
C27 C 1.0610(3) 0.60285(16) 0.1016(2) 0.0254(7) Uani 1 1 d . . . . .
H27A H 1.030880 0.562715 0.121620 0.038 Uiso 1 1 calc R U . . .
H27B H 1.148746 0.596951 0.093008 0.038 Uiso 1 1 calc R U . . .
H27C H 1.001470 0.615504 0.046629 0.038 Uiso 1 1 calc R U . . .
C28 C 1.1597(3) 0.63532(16) 0.2540(2) 0.0244(6) Uani 1 1 d . . . . .
H28A H 1.158486 0.666936 0.299161 0.037 Uiso 1 1 calc R U . . .
H28B H 1.247610 0.632694 0.244709 0.037 Uiso 1 1 calc R U . . .
H28C H 1.134407 0.593501 0.272150 0.037 Uiso 1 1 calc R U . . .
C29 C 1.1134(3) 0.71691(16) 0.1371(3) 0.0323(8) Uani 1 1 d . . . . .
H29A H 1.114806 0.751192 0.179209 0.048 Uiso 1 1 calc R U . . .
H29B H 1.055368 0.728886 0.081273 0.048 Uiso 1 1 calc R U . . .
H29C H 1.201615 0.710093 0.129837 0.048 Uiso 1 1 calc R U . . .
C30 C 0.7649(3) 0.27359(13) 0.31087(19) 0.0178(6) Uani 1 1 d . . . . .
C31 C 0.7119(3) 0.25783(14) 0.37991(19) 0.0194(6) Uani 1 1 d . . . . .
H31 H 0.735998 0.222197 0.417357 0.023 Uiso 1 1 calc R U . . .
C32 C 0.6163(3) 0.30363(13) 0.38497(19) 0.0175(6) Uani 1 1 d . . . . .
C33 C 0.6163(3) 0.34746(13) 0.31733(18) 0.0152(5) Uani 1 1 d . . . . .
C34 C 0.5323(2) 0.40062(13) 0.27678(18) 0.0152(5) Uani 1 1 d . . . . .
C35 C 0.4301(3) 0.43116(14) 0.30265(19) 0.0183(6) Uani 1 1 d . . . . .
H35 H 0.411228 0.420789 0.356345 0.022 Uiso 1 1 calc R U . . .
C36 C 0.3574(3) 0.47668(14) 0.2485(2) 0.0206(6) Uani 1 1 d . . . . .
H36 H 0.290295 0.498802 0.266515 0.025 Uiso 1 1 calc R U . . .
C37 C 0.3808(3) 0.49063(14) 0.16814(18) 0.0180(5) Uani 1 1 d . . . . .
H37 H 0.328183 0.520706 0.130431 0.022 Uiso 1 1 calc R U . . .
C38 C 0.4829(2) 0.45959(16) 0.14415(16) 0.0153(5) Uani 1 1 d . . . . .
C39 C 0.5228(2) 0.46225(14) 0.06161(16) 0.0150(5) Uani 1 1 d . . . . .
C40 C 0.4682(2) 0.48593(13) -0.02226(18) 0.0164(5) Uani 1 1 d . . . . .
C41 C 0.5562(3) 0.46769(13) -0.07199(17) 0.0178(6) Uani 1 1 d . . . . .
H41 H 0.546905 0.476915 -0.131631 0.021 Uiso 1 1 calc R U . . .
C42 C 0.6585(3) 0.43406(13) -0.01899(18) 0.0158(5) Uani 1 1 d . . . . .
C43 C 0.8625(3) 0.23499(13) 0.2758(2) 0.0202(6) Uani 1 1 d . . . . .
C44 C 0.8072(3) 0.22291(17) 0.1783(2) 0.0314(7) Uani 1 1 d . . . . .
H44A H 0.789104 0.263858 0.147890 0.047 Uiso 1 1 calc R U . . .
H44B H 0.726317 0.198237 0.169422 0.047 Uiso 1 1 calc R U . . .
H44C H 0.870805 0.198932 0.155403 0.047 Uiso 1 1 calc R U . . .
C45 C 0.8847(3) 0.17023(15) 0.3215(3) 0.0321(8) Uani 1 1 d . . . . .
H45A H 0.944452 0.144684 0.297035 0.048 Uiso 1 1 calc R U . . .
H45B H 0.801357 0.147796 0.313229 0.048 Uiso 1 1 calc R U . . .
H45C H 0.922585 0.176734 0.383598 0.048 Uiso 1 1 calc R U . . .
C46 C 0.9932(3) 0.26933(15) 0.2876(2) 0.0258(7) Uani 1 1 d . . . . .
H46A H 1.031551 0.276529 0.349446 0.039 Uiso 1 1 calc R U . . .
H46B H 0.979546 0.310445 0.257302 0.039 Uiso 1 1 calc R U . . .
H46C H 1.052283 0.242997 0.263522 0.039 Uiso 1 1 calc R U . . .
C47 C 0.5307(3) 0.29987(15) 0.44914(19) 0.0226(6) Uani 1 1 d . . . . .
C48 C 0.3868(3) 0.29010(16) 0.4010(2) 0.0283(7) Uani 1 1 d . . . . .
H48A H 0.333702 0.286793 0.443258 0.042 Uiso 1 1 calc R U . . .
H48B H 0.378197 0.250801 0.366664 0.042 Uiso 1 1 calc R U . . .
H48C H 0.357075 0.326509 0.362553 0.042 Uiso 1 1 calc R U . . .
C49 C 0.5693(4) 0.24157(18) 0.5092(2) 0.0372(8) Uani 1 1 d . . . . .
H49A H 0.660736 0.245432 0.541183 0.056 Uiso 1 1 calc R U . . .
H49B H 0.557660 0.202466 0.474322 0.056 Uiso 1 1 calc R U . . .
H49C H 0.514004 0.239778 0.550236 0.056 Uiso 1 1 calc R U . . .
C50 C 0.5504(3) 0.35926(16) 0.5076(2) 0.0265(7) Uani 1 1 d . . . . .
H50A H 0.533477 0.397761 0.471616 0.040 Uiso 1 1 calc R U . . .
H50B H 0.640172 0.360184 0.543257 0.040 Uiso 1 1 calc R U . . .
H50C H 0.489976 0.357709 0.545352 0.040 Uiso 1 1 calc R U . . .
C51 C 0.3400(3) 0.52054(14) -0.05953(19) 0.0189(6) Uani 1 1 d . . . . .
C52 C 0.2227(3) 0.48256(16) -0.0450(2) 0.0233(6) Uani 1 1 d . . . . .
H52A H 0.217143 0.441464 -0.075148 0.035 Uiso 1 1 calc R U . . .
H52B H 0.142512 0.506881 -0.067815 0.035 Uiso 1 1 calc R U . . .
H52C H 0.233790 0.475153 0.017168 0.035 Uiso 1 1 calc R U . . .
C53 C 0.3175(3) 0.52822(17) -0.1583(2) 0.0271(7) Uani 1 1 d . . . . .
H53A H 0.313789 0.485989 -0.185285 0.041 Uiso 1 1 calc R U . . .
H53B H 0.389229 0.552846 -0.170963 0.041 Uiso 1 1 calc R U . . .
H53C H 0.235094 0.550709 -0.181425 0.041 Uiso 1 1 calc R U . . .
C54 C 0.3449(3) 0.58799(15) -0.0211(2) 0.0250(6) Uani 1 1 d . . . . .
H54A H 0.260173 0.608832 -0.042545 0.037 Uiso 1 1 calc R U . . .
H54B H 0.412385 0.612953 -0.038615 0.037 Uiso 1 1 calc R U . . .
H54C H 0.365165 0.585258 0.042229 0.037 Uiso 1 1 calc R U . . .
C55 C 0.7775(3) 0.40722(13) -0.04413(18) 0.0172(6) Uani 1 1 d . . . . .
C56 C 0.7423(3) 0.38882(16) -0.14031(19) 0.0234(6) Uani 1 1 d . . . . .
H56A H 0.819729 0.372097 -0.156091 0.035 Uiso 1 1 calc R U . . .
H56B H 0.710442 0.426583 -0.175538 0.035 Uiso 1 1 calc R U . . .
H56C H 0.674200 0.356024 -0.150778 0.035 Uiso 1 1 calc R U . . .
C57 C 0.8306(3) 0.34761(14) 0.00937(19) 0.0213(6) Uani 1 1 d . . . . .
H57A H 0.901422 0.329093 -0.012319 0.032 Uiso 1 1 calc R U . . .
H57B H 0.760590 0.316155 0.004174 0.032 Uiso 1 1 calc R U . . .
H57C H 0.863620 0.359594 0.070356 0.032 Uiso 1 1 calc R U . . .
C58 C 0.8861(2) 0.45745(18) -0.02884(18) 0.0219(5) Uani 1 1 d . . . . .
H58A H 0.914138 0.467310 0.033158 0.033 Uiso 1 1 calc R U . . .
H58B H 0.853456 0.496359 -0.061148 0.033 Uiso 1 1 calc R U . . .
H58C H 0.960160 0.440782 -0.048759 0.033 Uiso 1 1 calc R U . . .
C59 C 1.1176(5) 0.2432(2) 0.5476(3) 0.0607(13) Uani 1 1 d . . . . .
H59A H 1.090889 0.260014 0.488468 0.091 Uiso 1 1 calc R U . . .
H59B H 1.132647 0.197072 0.545566 0.091 Uiso 1 1 calc R U . . .
H59C H 1.198151 0.264273 0.578820 0.091 Uiso 1 1 calc R U . . .
C60 C 1.0127(4) 0.25553(19) 0.5935(3) 0.0495(10) Uani 1 1 d . . . . .
H60A H 0.935644 0.228804 0.568002 0.059 Uiso 1 1 calc R U . . .
H60B H 1.044026 0.244220 0.655526 0.059 Uiso 1 1 calc R U . . .
C61 C 0.9317(3) 0.34611(19) 0.6560(2) 0.0353(8) Uani 1 1 d . . . . .
H61A H 0.869727 0.315120 0.670458 0.042 Uiso 1 1 calc R U . . .
H61B H 0.883976 0.386488 0.638199 0.042 Uiso 1 1 calc R U . . .
C62 C 1.0401(3) 0.35825(19) 0.7357(3) 0.0359(8) Uani 1 1 d . . . . .
H62A H 1.103302 0.387907 0.721400 0.054 Uiso 1 1 calc R U . . .
H62B H 1.083586 0.317866 0.756290 0.054 Uiso 1 1 calc R U . . .
H62C H 1.003930 0.376878 0.781164 0.054 Uiso 1 1 calc R U . . .
C63 C 0.7773(4) 0.83051(19) -0.1252(3) 0.0452(10) Uani 1 1 d . . . . .
H63A H 0.842768 0.838882 -0.071003 0.068 Uiso 1 1 calc R U . . .
H63B H 0.700363 0.857106 -0.127556 0.068 Uiso 1 1 calc R U . . .
H63C H 0.813707 0.840708 -0.174504 0.068 Uiso 1 1 calc R U . . .
C64 C 0.7388(3) 0.76083(17) -0.1290(2) 0.0288(7) Uani 1 1 d . . . . .
C65 C 0.6088(3) 0.74298(19) -0.1578(3) 0.0379(8) Uani 1 1 d . . . . .
H65 H 0.543653 0.774776 -0.175250 0.045 Uiso 1 1 calc R U . . .
C66 C 0.5738(4) 0.6792(2) -0.1612(3) 0.0400(9) Uani 1 1 d . . . . .
H66 H 0.484805 0.667539 -0.181428 0.048 Uiso 1 1 calc R U . . .
C67 C 0.6665(4) 0.63275(18) -0.1356(2) 0.0371(8) Uani 1 1 d . . . . .
H67 H 0.641959 0.589061 -0.136816 0.045 Uiso 1 1 calc R U . . .
C68 C 0.7953(4) 0.65004(17) -0.1082(2) 0.0343(8) Uani 1 1 d . . . . .
H68 H 0.860230 0.618036 -0.091345 0.041 Uiso 1 1 calc R U . . .
C69 C 0.8315(3) 0.71407(17) -0.1049(2) 0.0312(7) Uani 1 1 d . . . . .
H69 H 0.920811 0.725473 -0.085867 0.037 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Fe1 Te1 Fe2 112.124(13) . . ?
Fe1 Te1 K1 74.927(13) . . ?
Fe1 Te1 K2 74.117(13) . . ?
Fe2 Te1 K1 75.121(13) . . ?
Fe2 Te1 K2 73.740(13) . . ?
K1 Te1 K2 122.701(14) . . ?
N1 Fe1 Te1 110.05(6) . . ?
N1 Fe1 N3 142.07(9) . . ?
N2 Fe1 Te1 130.64(6) . . ?
N2 Fe1 N1 77.34(9) . . ?
N2 Fe1 N3 76.80(9) . . ?
N3 Fe1 Te1 107.83(6) . . ?
N4 Fe2 Te1 110.94(6) . . ?
N5 Fe2 Te1 125.89(6) . . ?
N5 Fe2 N4 76.98(9) . . ?
N5 Fe2 N6 77.37(9) . . ?
N6 Fe2 Te1 108.91(6) . . ?
N6 Fe2 N4 140.02(9) . . ?
O1 K1 N1 112.43(7) . . ?
O1 K1 N4 120.00(7) . . ?
O1 K1 C33 116.97(8) . . ?
N1 K1 N4 127.56(6) . . ?
N1 K1 C33 123.13(7) . . ?
C33 K1 N4 26.50(7) . . ?
N3 K2 N6 130.25(7) . . ?
N3 K2 C10 26.94(6) . . ?
N3 K2 C39 130.47(7) . . ?
N6 K2 C10 130.61(7) . . ?
N6 K2 C39 27.01(7) . . ?
C39 K2 C10 116.29(7) . . ?
C60 O1 K1 129.4(2) . . ?
C61 O1 K1 110.31(19) . . ?
C61 O1 C60 113.7(3) . . ?
Fe1 N1 K1 98.78(8) . . ?
C1 N1 Fe1 139.44(18) . . ?
C1 N1 K1 85.66(15) . . ?
C1 N1 C4 106.8(2) . . ?
C4 N1 Fe1 113.66(17) . . ?
C4 N1 K1 87.58(15) . . ?
C5 N2 Fe1 116.94(18) . . ?
C9 N2 Fe1 117.82(18) . . ?
C9 N2 C5 124.3(2) . . ?
Fe1 N3 K2 99.57(8) . . ?
C10 N3 Fe1 113.94(17) . . ?
C10 N3 K2 80.35(14) . . ?
C13 N3 Fe1 139.28(18) . . ?
C13 N3 K2 82.94(15) . . ?
C13 N3 C10 106.6(2) . . ?
Fe2 N4 K1 98.34(8) . . ?
C30 N4 Fe2 138.72(19) . . ?
C30 N4 K1 84.41(15) . . ?
C30 N4 C33 107.2(2) . . ?
C33 N4 Fe2 113.47(18) . . ?
C33 N4 K1 76.55(14) . . ?
C34 N5 Fe2 116.97(18) . . ?
C38 N5 Fe2 118.12(17) . . ?
C38 N5 C34 124.2(2) . . ?
Fe2 N6 K2 99.68(8) . . ?
C39 N6 Fe2 114.78(17) . . ?
C39 N6 K2 79.31(15) . . ?
C42 N6 Fe2 138.17(19) . . ?
C42 N6 K2 85.69(15) . . ?
C42 N6 C39 107.0(2) . . ?
N1 C1 K1 69.26(14) . . ?
N1 C1 C2 109.6(2) . . ?
N1 C1 C14 123.4(2) . . ?
C2 C1 K1 93.38(16) . . ?
C2 C1 C14 127.1(2) . . ?
C14 C1 K1 104.17(17) . . ?
C1 C2 C3 108.7(2) . . ?
C2 C3 C18 123.5(2) . . ?
C4 C3 C2 104.9(2) . . ?
C4 C3 C18 131.0(2) . . ?
N1 C4 C3 110.1(2) . . ?
N1 C4 C5 115.3(2) . . ?
C3 C4 C5 134.0(2) . . ?
N2 C5 C4 112.6(2) . . ?
N2 C5 C6 118.1(2) . . ?
C6 C5 C4 129.2(3) . . ?
C7 C6 C5 118.5(3) . . ?
C6 C7 C8 121.7(2) . . ?
C7 C8 C9 118.4(3) . . ?
N2 C9 C8 118.3(3) . . ?
N2 C9 C10 112.4(2) . . ?
C8 C9 C10 129.3(2) . . ?
N3 C10 K2 72.71(14) . . ?
N3 C10 C9 114.8(2) . . ?
N3 C10 C11 109.8(2) . . ?
C9 C10 K2 109.44(16) . . ?
C11 C10 K2 87.11(16) . . ?
C11 C10 C9 135.2(2) . . ?
C10 C11 C12 105.0(2) . . ?
C10 C11 C22 131.0(2) . . ?
C12 C11 C22 123.4(2) . . ?
C13 C12 C11 108.7(2) . . ?
N3 C13 K2 71.16(14) . . ?
N3 C13 C12 109.8(2) . . ?
N3 C13 C26 123.9(2) . . ?
C12 C13 K2 85.12(16) . . ?
C12 C13 C26 126.3(2) . . ?
C26 C13 K2 110.93(17) . . ?
C1 C14 C15 111.1(2) . . ?
C1 C14 C16 109.5(2) . . ?
C1 C14 C17 111.0(2) . . ?
C15 C14 C16 107.5(2) . . ?
C17 C14 C15 109.5(3) . . ?
C17 C14 C16 108.3(3) . . ?
C3 C18 C19 112.7(2) . . ?
C3 C18 C20 110.3(2) . . ?
C3 C18 C21 110.1(2) . . ?
C19 C18 C20 110.9(2) . . ?
C19 C18 C21 105.8(2) . . ?
C20 C18 C21 106.7(2) . . ?
C11 C22 C23 111.3(2) . . ?
C11 C22 C25 109.6(2) . . ?
C23 C22 C25 111.8(2) . . ?
C24 C22 C11 110.4(2) . . ?
C24 C22 C23 106.5(2) . . ?
C24 C22 C25 107.1(3) . . ?
C13 C26 C27 110.4(2) . . ?
C13 C26 C28 111.9(2) . . ?
C13 C26 C29 109.2(2) . . ?
C28 C26 C27 108.5(2) . . ?
C28 C26 C29 108.7(3) . . ?
C29 C26 C27 108.1(3) . . ?
N4 C30 K1 70.83(14) . . ?
N4 C30 C31 109.6(2) . . ?
N4 C30 C43 122.9(3) . . ?
C31 C30 K1 81.57(17) . . ?
C31 C30 C43 127.3(3) . . ?
C43 C30 K1 117.74(17) . . ?
C30 C31 C32 108.6(3) . . ?
C31 C32 K1 80.67(16) . . ?
C31 C32 C33 105.2(2) . . ?
C31 C32 C47 123.8(3) . . ?
C33 C32 K1 69.75(15) . . ?
C33 C32 C47 130.9(3) . . ?
C47 C32 K1 117.78(18) . . ?
N4 C33 K1 76.95(14) . . ?
N4 C33 C32 109.3(2) . . ?
N4 C33 C34 114.6(2) . . ?
C32 C33 K1 84.59(16) . . ?
C32 C33 C34 135.4(3) . . ?
C34 C33 K1 112.38(17) . . ?
N5 C34 C33 111.9(2) . . ?
N5 C34 C35 118.0(2) . . ?
C35 C34 C33 130.0(3) . . ?
C36 C35 C34 118.8(3) . . ?
C35 C36 C37 121.2(3) . . ?
C36 C37 C38 118.7(3) . . ?
N5 C38 C37 118.6(2) . . ?
N5 C38 C39 111.8(2) . . ?
C37 C38 C39 129.7(3) . . ?
N6 C39 K2 73.68(14) . . ?
N6 C39 C38 114.6(2) . . ?
C38 C39 K2 106.62(17) . . ?
C40 C39 K2 88.88(17) . . ?
C40 C39 N6 109.5(2) . . ?
C40 C39 C38 135.7(2) . . ?
C39 C40 C41 105.2(2) . . ?
C39 C40 C51 130.9(2) . . ?
C41 C40 C51 123.8(2) . . ?
C42 C41 C40 108.6(2) . . ?
N6 C42 K2 69.00(14) . . ?
N6 C42 C41 109.7(2) . . ?
N6 C42 C55 123.4(2) . . ?
C41 C42 K2 86.32(17) . . ?
C41 C42 C55 126.9(3) . . ?
C55 C42 K2 109.51(16) . . ?
C30 C43 C44 109.5(2) . . ?
C30 C43 C45 109.6(2) . . ?
C30 C43 C46 112.4(2) . . ?
C45 C43 C44 108.1(3) . . ?
C45 C43 C46 109.3(2) . . ?
C46 C43 C44 108.0(3) . . ?
C32 C47 C48 110.6(2) . . ?
C32 C47 C49 110.2(2) . . ?
C32 C47 C50 110.5(2) . . ?
C48 C47 C49 106.3(3) . . ?
C50 C47 C48 112.2(3) . . ?
C50 C47 C49 106.8(3) . . ?
C40 C51 C52 111.7(2) . . ?
C40 C51 C53 110.2(2) . . ?
C40 C51 C54 110.1(2) . . ?
C53 C51 C52 106.3(2) . . ?
C54 C51 C52 111.4(2) . . ?
C54 C51 C53 107.0(2) . . ?
C42 C55 C56 110.0(2) . . ?
C42 C55 C57 111.6(2) . . ?
C42 C55 C58 110.0(2) . . ?
C56 C55 C57 108.4(2) . . ?
C56 C55 C58 108.6(2) . . ?
C58 C55 C57 108.1(2) . . ?
O1 C60 C59 109.4(3) . . ?
O1 C61 C62 113.0(3) . . ?
C65 C64 C63 120.5(3) . . ?
C69 C64 C63 120.7(3) . . ?
C69 C64 C65 118.8(3) . . ?
C66 C65 C64 120.4(3) . . ?
C67 C66 C65 120.5(3) . . ?
C66 C67 C68 119.3(4) . . ?
C67 C68 C69 120.5(3) . . ?
C64 C69 C68 120.4(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Te1 Fe1 2.6029(4) . ?
Te1 Fe2 2.6187(4) . ?
Te1 K1 3.6935(6) . ?
Te1 K2 3.7105(6) . ?
Fe1 N1 2.090(2) . ?
Fe1 N2 2.056(2) . ?
Fe1 N3 2.094(2) . ?
Fe2 N4 2.066(2) . ?
Fe2 N5 2.053(2) . ?
Fe2 N6 2.062(2) . ?
K1 O1 2.802(2) . ?
K1 N1 3.020(2) . ?
K1 N4 3.070(2) . ?
K1 C33 3.065(3) . ?
K2 N3 2.967(2) . ?
K2 N6 2.978(2) . ?
K2 C10 3.064(3) . ?
K2 C39 3.049(3) . ?
O1 C60 1.440(5) . ?
O1 C61 1.423(5) . ?
N1 C1 1.369(3) . ?
N1 C4 1.402(3) . ?
N2 C5 1.351(4) . ?
N2 C9 1.349(3) . ?
N3 C10 1.408(3) . ?
N3 C13 1.370(4) . ?
N4 C30 1.361(4) . ?
N4 C33 1.406(4) . ?
N5 C34 1.355(3) . ?
N5 C38 1.349(4) . ?
N6 C39 1.409(3) . ?
N6 C42 1.363(4) . ?
C1 C2 1.394(4) . ?
C1 C14 1.519(4) . ?
C2 C3 1.416(4) . ?
C3 C4 1.410(4) . ?
C3 C18 1.531(4) . ?
C4 C5 1.460(4) . ?
C5 C6 1.410(4) . ?
C6 C7 1.382(4) . ?
C7 C8 1.385(4) . ?
C8 C9 1.408(4) . ?
C9 C10 1.468(4) . ?
C10 C11 1.411(4) . ?
C11 C12 1.414(4) . ?
C11 C22 1.534(4) . ?
C12 C13 1.388(4) . ?
C13 C26 1.521(4) . ?
C14 C15 1.538(4) . ?
C14 C16 1.545(4) . ?
C14 C17 1.526(4) . ?
C18 C19 1.537(4) . ?
C18 C20 1.540(4) . ?
C18 C21 1.545(4) . ?
C22 C23 1.539(4) . ?
C22 C24 1.534(4) . ?
C22 C25 1.544(4) . ?
C26 C27 1.540(4) . ?
C26 C28 1.526(4) . ?
C26 C29 1.532(4) . ?
C30 C31 1.392(4) . ?
C30 C43 1.523(4) . ?
C31 C32 1.411(4) . ?
C32 C33 1.415(4) . ?
C32 C47 1.526(4) . ?
C33 C34 1.471(4) . ?
C34 C35 1.403(4) . ?
C35 C36 1.385(4) . ?
C36 C37 1.393(4) . ?
C37 C38 1.393(4) . ?
C38 C39 1.478(3) . ?
C39 C40 1.408(4) . ?
C40 C41 1.417(4) . ?
C40 C51 1.524(4) . ?
C41 C42 1.389(4) . ?
C42 C55 1.521(4) . ?
C43 C44 1.539(4) . ?
C43 C45 1.530(4) . ?
C43 C46 1.530(4) . ?
C47 C48 1.541(4) . ?
C47 C49 1.542(4) . ?
C47 C50 1.537(5) . ?
C51 C52 1.540(4) . ?
C51 C53 1.539(4) . ?
C51 C54 1.535(4) . ?
C55 C56 1.533(4) . ?
C55 C57 1.537(4) . ?
C55 C58 1.533(4) . ?
C59 C60 1.496(6) . ?
C61 C62 1.508(5) . ?
C63 C64 1.513(5) . ?
C64 C65 1.390(5) . ?
C64 C69 1.373(5) . ?
C65 C66 1.383(6) . ?
C66 C67 1.371(5) . ?
C67 C68 1.375(5) . ?
C68 C69 1.392(5) . ?
